General Information of the Compound
| Compound ID |
CP0475900
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| Compound Name |
(3S)-4-[[2-[[(2S,3S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-[[(2S,4R)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C144H226N40O39S
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| Molecular Weight |
3173.7
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C144H226N40O39S/c1-16-76(10)115(180-110(193)67-158-121(202)104(64-111(194)195)175-137(218)108-63-89(191)68-184(108)142(223)90(148)62-85-66-155-71-159-85)140(221)176-103(58-81-28-18-17-19-29-81)134(215)183-116(80(14)187)141(222)177-105(65-112(196)197)133(214)179-107(70-186)136(217)174-102(61-84-39-45-88(190)46-40-84)132(213)178-106(69-185)135(216)166-95(34-27-54-157-144(153)154)127(208)172-100(59-82-35-41-86(188)42-36-82)130(211)165-94(33-26-53-156-143(151)152)125(206)163-91(30-20-23-50-145)123(204)167-96(47-48-109(149)192)128(209)168-97(49-55-224-15)122(203)161-79(13)120(201)181-113(74(6)7)138(219)169-93(32-22-25-52-147)124(205)164-92(31-21-24-51-146)126(207)173-101(60-83-37-43-87(189)44-38-83)131(212)171-99(57-73(4)5)129(210)162-77(11)118(199)160-78(12)119(200)182-114(75(8)9)139(220)170-98(117(150)198)56-72(2)3/h17-19,28-29,35-46,66,71-80,89-108,113-116,185-191H,16,20-27,30-34,47-65,67-70,145-148H2,1-15H3,(H2,149,192)(H2,150,198)(H,155,159)(H,158,202)(H,160,199)(H,161,203)(H,162,210)(H,163,206)(H,164,205)(H,165,211)(H,166,216)(H,167,204)(H,168,209)(H,169,219)(H,170,220)(H,171,212)(H,172,208)(H,173,207)(H,174,217)(H,175,218)(H,176,221)(H,177,222)(H,178,213)(H,179,214)(H,180,193)(H,181,201)(H,182,200)(H,183,215)(H,194,195)(H,196,197)(H4,151,152,156)(H4,153,154,157)/t76-,77-,78-,79-,80+,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,113-,114-,115-,116-/m0/s1
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| InChIKey |
MPLPLHXOLRDMJM-WSLOHKDVSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound